ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate

C11H22O2S — CID 22418875

IUPACethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate
SMILESCCOC(=O)C(CSCC)CC(C)C
InChIInChI=1S/C11H22O2S/c1-5-13-11(12)10(7-9(3)4)8-14-6-2/h9-10H,5-8H2,1-4H3
InChIKeyDFRPASMKFHSULB-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.96
Rot. Bonds7

About ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate

ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate (PubChem CID 22418875) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate
PubChem CID22418875
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Nameethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate
SMILESCCOC(=O)C(CSCC)CC(C)C
InChIInChI=1S/C11H22O2S/c1-5-13-11(12)10(7-9(3)4)8-14-6-2/h9-10H,5-8H2,1-4H3
InChIKeyDFRPASMKFHSULB-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate (CID 22418875) is ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate is CCOC(=O)C(CSCC)CC(C)C.
What is the InChIKey of ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate?
The InChIKey is DFRPASMKFHSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-5-13-11(12)10(7-9(3)4)8-14-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate?
ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate has a molecular weight of 218.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylsulfanylmethyl)-4-methylpentanoate is sourced from PubChem (CID 22418875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).